1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine

C31H35NO4 — CID 11477283

IUPAC1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(/C=C2\CCOc3ccc(OC)cc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C31H35NO4/c1-33-26-9-5-23(6-10-26)21-25-15-19-36-30-14-13-28(34-2)22-29(30)31(25)24-7-11-27(12-8-24)35-20-18-32-16-3-4-17-32/h5-14,21-22,31H,3-4,15-20H2,1-2H3/b25-21+
InChIKeyRHFTVIHGXCLVSY-NJNXFGOHSA-N
MW485.62 g/mol
LogP6.18
Rot. Bonds8

About 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine (PubChem CID 11477283) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine
PubChem CID11477283
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(/C=C2\CCOc3ccc(OC)cc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C31H35NO4/c1-33-26-9-5-23(6-10-26)21-25-15-19-36-30-14-13-28(34-2)22-29(30)31(25)24-7-11-27(12-8-24)35-20-18-32-16-3-4-17-32/h5-14,21-22,31H,3-4,15-20H2,1-2H3/b25-21+
InChIKeyRHFTVIHGXCLVSY-NJNXFGOHSA-N
XLogP6.18
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine (CID 11477283) is 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine is COc1ccc(/C=C2\CCOc3ccc(OC)cc3C2c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
The InChIKey is RHFTVIHGXCLVSY-NJNXFGOHSA-N. The full InChI is InChI=1S/C31H35NO4/c1-33-26-9-5-23(6-10-26)21-25-15-19-36-30-14-13-28(34-2)22-29(30)31(25)24-7-11-27(12-8-24)35-20-18-32-16-3-4-17-32/h5-14,21-22,31H,3-4,15-20H2,1-2H3/b25-21+.
What are the key properties of 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine has a molecular weight of 485.62 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4E)-7-methoxy-4-[(4-methoxyphenyl)methylidene]-3,5-dihydro-2H-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 11477283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).